methyl (2S,4R)-4-(5-chloro-3-methyl-1H-indole-2-amido)-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 634139
• 分子式: C24H26ClN3O3S
• 平均质量: 471.99954
• 单一同位素质量: 471.13834039
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N[C@@H]1C[C@H](N(C1)Cc1ccc(SC)cc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)SC)NC(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C24H26ClN3O3S/c1-14-19-10-16(25)6-9-20(19)27-22(14)23(29)26-17-11-21(24(30)31-2)28(13-17)12-15-4-7-18(32-3)8-5-15/h4-10,17,21,27H,11-13H2,1-3H3,(H,26,29)/t17-,21+/m1/s1
• InChIKey: ABYKBNRUGZDDLP-UTKZUKDTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(5-chloro-3-methyl-1H-indole-2-amido)-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(5-chloro-3-methyl-1H-indole-2-amido)-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]amino}-1-[4-(methylthio)benzyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 13.436348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0755286
• LogD (pH = 7.4): 4.3346186
• Log P: 4.339162
• 摩尔折射率: 129.3993 cm^3
• 极化性: 50.92621 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.02
• LOG S: -6.54
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5